Structure of PDB 1s19 Chain A Binding Site BS01

Receptor Information
>1s19 Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSVTLE
LSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEV
IMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGL
KKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCR
HPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLE
VFG
Ligand information
Ligand IDMC9
InChIInChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
InChIKeyLWQQLNNNIPYSNX-UROSTWAQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@H](\C=C\[C@@H](O)C1CC1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C
OpenEye OEToolkits 1.5.0C[C@H](\C=C\[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
OpenEye OEToolkits 1.5.0CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
ACDLabs 10.04OC4C(=C)/C(=C\C=C2/CCCC3(C)C(C(/C=C/C(O)C1CC1)C)CCC23)CC(O)C4
CACTVS 3.341C[CH](C=C[CH](O)C1CC1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
FormulaC27 H40 O3
NameCALCIPOTRIOL;
(1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA-5,7,10,22-TETRAENE-1,3,24-TRIOL;
1-ALPHA,24S-(OH)2-22-ENE-26,27-DEHYDROVITAMIN D3
ChEMBLCHEMBL1200666
DrugBankDB02300
ZINCZINC000003921872
PDB chain1s19 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1s19 Crystal structures of the vitamin D nuclear receptor liganded with the vitamin D side chain analogues calcipotriol and seocalcitol, receptor agonists of clinical importance. Insights into a structural basis for the switching of calcipotriol to a receptor antagonist by further side chain modification.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y143 V234 S237 R274 S275 S278 W286 H305 H397
Binding residue
(residue number reindexed from 1)		Y24 V64 S67 R104 S105 S108 W116 H135 H227
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.51,Kd=0.31nM
BindingDB: Kd=0.31nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:1s19, PDBe:1s19, PDBj:1s19
PDBsum1s19
PubMed15055995
UniProtP11473|VDR_HUMAN Vitamin D3 receptor (Gene Name=VDR)

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